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BaTa3(VN2)4

Alexandria ALEX

Alex-ID: agm045016509 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
BaTa3(VN2)4
Alex-ID
agm045016509
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
177.03
ų
晶胞参数 a
6.1849
Å
晶胞参数 b
6.1849
Å
晶胞参数 c
6.1849
Å
α 角
62.61
°
β 角
62.61
°
γ 角
62.61
°

组成

元素组成（原子分数）
组成信息
化学式
BaTa3(VN2)4
Ba
1.00 · 6.3%
Ta
3.00 · 18.8%
V
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.5661
eV/atom
形成能
-0.7760
eV/atom
校正后总能量
-149.9909
eV
原始总能量
-149.9909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
9.2274
总磁矩
3.8449
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

Ba2TaN3 TaN VN

计算时间

2024-08-15 01:49:35.085377

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045016509).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm045016509
data_agm045016509
_cell_length_a     6.18486
_cell_length_b     6.18486
_cell_length_c     6.18486
_cell_angle_alpha  62.61436
_cell_angle_beta   62.61436
_cell_angle_gamma  62.61436
_cell_volume       177.03033
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.27695 0.27695 0.71631 1.00000
  N2 N 0.27695 0.71631 0.27695 1.00000
  N3 N 0.24835 0.24835 0.24835 1.00000
  N4 N 0.71631 0.27695 0.27695 1.00000
  N5 N 0.28369 0.72305 0.72305 1.00000
  N6 N 0.75165 0.75165 0.75165 1.00000
  N7 N 0.72305 0.28369 0.72305 1.00000
  N8 N 0.72305 0.72305 0.28369 1.00000
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